(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C39H58N14O5 — CID 144957353

IUPAC(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CCC(CN)C2)nc1)c1nn[nH]n1.CNC(=O)C1CCN(c2ccc(C[C@H](c3nn[nH]n3)[C@H](CC(C)C)C(=O)O)cn2)C1
InChIInChI=1S/C20H29N7O3.C19H29N7O2/c1-12(2)8-16(20(29)30)15(18-23-25-26-24-18)9-13-4-5-17(22-10-13)27-7-6-14(11-27)19(28)21-3;1-12(2)7-16(19(27)28)15(18-22-24-25-23-18)8-13-3-4-17(21-10-13)26-6-5-14(9-20)11-26/h4-5,10,12,14-16H,6-9,11H2,1-3H3,(H,21,28)(H,29,30)(H,23,24,25,26);3-4,10,12,14-16H,5-9,11,20H2,1-2H3,(H,27,28)(H,22,23,24,25)/t2*14?,15-,16-/m00/s1
InChIKeyGIUPWTOPOOEQKN-USWCLFCMSA-N
MW802.99 g/mol
LogP2.69
Rot. Bonds18

About (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 144957353) has the molecular formula C39H58N14O5 and a molecular weight of 802.99 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID144957353
Molecular FormulaC39H58N14O5
Molecular Weight802.99 g/mol
Exact Mass802.47
IUPAC Name(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CCC(CN)C2)nc1)c1nn[nH]n1.CNC(=O)C1CCN(c2ccc(C[C@H](c3nn[nH]n3)[C@H](CC(C)C)C(=O)O)cn2)C1
InChIInChI=1S/C20H29N7O3.C19H29N7O2/c1-12(2)8-16(20(29)30)15(18-23-25-26-24-18)9-13-4-5-17(22-10-13)27-7-6-14(11-27)19(28)21-3;1-12(2)7-16(19(27)28)15(18-22-24-25-23-18)8-13-3-4-17(21-10-13)26-6-5-14(9-20)11-26/h4-5,10,12,14-16H,6-9,11H2,1-3H3,(H,21,28)(H,29,30)(H,23,24,25,26);3-4,10,12,14-16H,5-9,11,20H2,1-2H3,(H,27,28)(H,22,23,24,25)/t2*14?,15-,16-/m00/s1
InChIKeyGIUPWTOPOOEQKN-USWCLFCMSA-N
XLogP2.69
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.99
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123844029
2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123642553
ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957731
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
1-[5-(aminomethyl)-2-pyridinyl]-N-methylpiperidine-3-carboxamide
CID 103194591
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957729
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-phenylpentanoic acid
CID 118499885
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium
CID 144957501
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
1-[5-(1-hydroxyethyl)-2-pyridinyl]-N-methylpiperidine-3-carboxamide
CID 103196725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 144957353) is (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CCC(CN)C2)nc1)c1nn[nH]n1.CNC(=O)C1CCN(c2ccc(C[C@H](c3nn[nH]n3)[C@H](CC(C)C)C(=O)O)cn2)C1.
What is the InChIKey of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is GIUPWTOPOOEQKN-USWCLFCMSA-N. The full InChI is InChI=1S/C20H29N7O3.C19H29N7O2/c1-12(2)8-16(20(29)30)15(18-23-25-26-24-18)9-13-4-5-17(22-10-13)27-7-6-14(11-27)19(28)21-3;1-12(2)7-16(19(27)28)15(18-22-24-25-23-18)8-13-3-4-17(21-10-13)26-6-5-14(9-20)11-26/h4-5,10,12,14-16H,6-9,11H2,1-3H3,(H,21,28)(H,29,30)(H,23,24,25,26);3-4,10,12,14-16H,5-9,11,20H2,1-2H3,(H,27,28)(H,22,23,24,25)/t2*14?,15-,16-/m00/s1.
What are the key properties of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 802.99 g/mol, XLogP of 2.69, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 144957353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).